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(1,2)-2-羟基-1,2-二苯基乙烷-1-铵()-2-氮杂鎓基丁二酸单水合物的晶体结构

Crystal structure of (1,2)-2-hy-droxy-1,2-di-phenyl-ethan-1-aminium ()-2-aza-niumyl-butane-dioate monohydrate.

作者信息

Fujii Isao

机构信息

School of Science, Tokai University, 4-1-1 Kitakaname, Hiratuka, Kanagawa 259-1292, Japan.

出版信息

Acta Crystallogr E Crystallogr Commun. 2017 Nov 3;73(Pt 12):1827-1830. doi: 10.1107/S2056989017015729. eCollection 2017 Dec 1.

DOI:10.1107/S2056989017015729
PMID:29250396
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5730233/
Abstract

The title diastereomeric salt, formed between 2-amino-1,2-di-phenyl-ethanol (ADE) and aspartic acid (ASP), CHNO·CHNO·HO, crystallizes as a monohydrate. The 1,2-di-phenyl-ethyl group in the cation has a conformation, and the aspartic acid anion is in the zwitterionic form. In the crystal, the ASP anions are linked N-H⋯O hydrogen bonds to form a 2 helix along the -axis direction. The helices are linked by the ADE cations O-H⋯O and N-H⋯O hydrogen bonds, forming layers parallel to the plane. There are channels in the layers that are occupied by water mol-ecules, which link to both the anions and cations O-H⋯O and N-H⋯O hydrogen bonds. There are also C-H⋯O and C-H⋯π inter-actions present within the layers.

摘要

由2-氨基-1,2-二苯基乙醇(ADE)和天冬氨酸(ASP)形成的非对映异构盐CHNO·CHNO·HO以一水合物形式结晶。阳离子中的1,2-二苯基乙基具有一种构象,天冬氨酸阴离子呈两性离子形式。在晶体中,ASP阴离子通过N-H⋯O氢键相连,沿z轴方向形成一个双螺旋结构。这些螺旋通过ADE阳离子的O-H⋯O和N-H⋯O氢键相连,形成平行于xy平面的层。层中存在通道,被水分子占据,水分子通过O-H⋯O和N-H⋯O氢键与阴离子和阳离子相连。层内还存在C-H⋯O和C-H⋯π相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd3c/5730233/877b28002f71/e-73-01827-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd3c/5730233/cedba6813936/e-73-01827-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd3c/5730233/6afd552a0556/e-73-01827-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd3c/5730233/3643c0207120/e-73-01827-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd3c/5730233/877b28002f71/e-73-01827-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd3c/5730233/cedba6813936/e-73-01827-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd3c/5730233/6afd552a0556/e-73-01827-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd3c/5730233/3643c0207120/e-73-01827-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd3c/5730233/877b28002f71/e-73-01827-fig4.jpg

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